Os1 B11 N12 /C2 N as an Efficient Electrocatalyst for Nitrogen Reduction Reaction
Xue J Yang1, Zi Wen1, Zhi L Wang1
1Key Laboratory of Automobile Materials, Ministry of Education, School of Materials Science and Engineering, Jilin University, Changchun, 130022, P. R. China.
Chemsuschem
|February 19, 2022
Summary
A novel catalyst, Osmium-doped Boron Nitride cluster on C2N (Os1B11N12/C2N), efficiently converts nitrogen to ammonia. This Osmium-doped catalyst shows high activity and selectivity for the nitrogen reduction reaction (NRR), overcoming previous limitations.
Area of Science:
- Materials Science
- Catalysis
- Electrochemistry
Background:
- Ammonia is a crucial feedstock for fertilizers and a potential hydrogen carrier.
- Current catalysts for electrochemical nitrogen reduction reaction (NRR) suffer from low selectivity and high potentials.
- Developing efficient and selective NRR catalysts is essential for sustainable ammonia synthesis.
Purpose of the Study:
- To investigate the catalytic activity of Osmium-doped Boron Nitride clusters supported on C2N for the nitrogen reduction reaction (NRR).
- To understand the mechanism of NRR on the proposed catalyst using computational methods.
- To provide guidance for the rational design of advanced NRR catalysts.
Main Methods:
- Density functional theory (DFT) calculations were employed to systematically study the NRR on Os1B11N12/C2N.
- The electronic structure and adsorption properties of NRR intermediates on the catalyst surface were analyzed.
- The limiting potential for NRR and the competing hydrogen evolution reaction (HER) were calculated.
Main Results:
- The Os1B11N12/C2N catalyst demonstrated optimal adsorption strength for NRR intermediates due to the electronic interaction between Os and the BN cluster.
- The catalyst exhibited high catalytic activity for NRR with a low limiting potential of -0.34 V.
- A significant suppression of the hydrogen evolution reaction (HER) was observed, indicating high selectivity for NRR.
Conclusions:
- The Osmium-doped Boron Nitride cluster on C2N is a highly active and selective catalyst for the electrochemical nitrogen reduction reaction (NRR).
- The catalyst's performance is attributed to the optimized electronic structure facilitating intermediate adsorption.
- This study offers fundamental insights and design principles for developing next-generation NRR catalysts.
Keywords:
N2 reductionammonia synthesisdensity functional theoryelectrocatalysisheterogeneous catalysisMore Related Videos
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